data_A1H8N
# 
_chem_comp.id                                    A1H8N 
_chem_comp.name                                  "[[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R})-5-[5-[3-[4-[[4-[[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]carbamoyl]pyridin-2-yl]amino]phenyl]propanoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a}~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H63 N13 O18 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2025-04-18 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1244.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9F0A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1H8N C4  C1  C 0 1 Y N N N N N -6.922  60.367 82.740 -0.281  -4.647 -0.399 C4  A1H8N 1   
A1H8N C14 C2  C 0 1 Y N N N N N -5.810  52.007 83.424 5.259   1.054  0.230  C14 A1H8N 2   
A1H8N C5  C3  C 0 1 Y N N N N N -7.396  59.609 81.642 0.823   -4.065 0.224  C5  A1H8N 3   
A1H8N C6  C4  C 0 1 Y N N N N N -7.330  60.150 80.347 1.844   -3.525 -0.538 C6  A1H8N 4   
A1H8N C11 C5  C 0 1 N N N N N N -7.633  54.685 81.426 3.563   -1.539 2.386  C11 A1H8N 5   
A1H8N C7  C6  C 0 1 Y N N N N N -6.879  61.427 80.159 1.766   -3.565 -1.919 C7  A1H8N 6   
A1H8N C8  C7  C 0 1 N N N N N N -6.840  62.024 78.774 2.876   -2.977 -2.751 C8  A1H8N 7   
A1H8N C9  C8  C 0 1 N N N N N N -7.789  57.234 80.916 1.783   -3.261 2.263  C9  A1H8N 8   
A1H8N C10 C9  C 0 1 N N N N N N -6.935  56.049 81.286 2.836   -2.527 1.472  C10 A1H8N 9   
A1H8N C12 C10 C 0 1 Y N N N N N -6.691  53.991 82.373 4.616   -0.805 1.596  C12 A1H8N 10  
A1H8N C13 C11 C 0 1 Y N N N N N -6.704  52.607 82.552 4.297   0.379  0.955  C13 A1H8N 11  
A1H8N N1  N1  N 0 1 N N N N N N -7.833  58.255 81.866 0.882   -4.036 1.628  N1  A1H8N 12  
A1H8N N2  N2  N 0 1 N N N N N N -3.899  52.223 84.948 7.523   1.222  -0.592 N2  A1H8N 13  
A1H8N C3  C12 C 0 1 Y N N N N N -6.460  61.664 82.514 -0.349  -4.688 -1.782 C3  A1H8N 14  
A1H8N N3  N3  N 0 1 N N N N N N 0.134   49.758 85.013 13.475  2.525  -0.791 N3  A1H8N 15  
A1H8N C1  C13 C 0 1 N N N N N N -5.917  63.585 81.001 0.597   -4.182 -4.043 C1  A1H8N 16  
A1H8N C15 C14 C 0 1 Y N N N N N -4.866  52.791 84.097 6.548   0.543  0.145  C15 A1H8N 17  
A1H8N C16 C15 C 0 1 Y N N N N N -2.721  52.775 85.359 8.842   1.237  -0.152 C16 A1H8N 18  
A1H8N C17 C16 C 0 1 Y N N N N N -1.811  51.744 85.486 9.816   1.865  -0.920 C17 A1H8N 19  
A1H8N C18 C17 C 0 1 Y N N N N N -0.495  51.991 85.849 11.135  1.872  -0.465 C18 A1H8N 20  
A1H8N C19 C18 C 0 1 N N N N N N 0.392   50.773 85.869 12.207  2.529  -1.248 C19 A1H8N 21  
A1H8N C2  C19 C 0 1 Y N N N N N -6.433  62.188 81.248 0.673   -4.142 -2.538 C2  A1H8N 22  
A1H8N C20 C20 C 0 1 N N N N N N -0.336  49.943 83.637 14.535  3.175  -1.566 C20 A1H8N 23  
A1H8N C21 C21 C 0 1 N N S N N N -1.100  48.964 82.728 15.869  3.026  -0.831 C21 A1H8N 24  
A1H8N C22 C22 C 0 1 N N N N N N -0.331  47.694 82.389 16.976  3.705  -1.640 C22 A1H8N 25  
A1H8N C23 C23 C 0 1 N N N N N N -0.912  46.188 84.193 19.332  4.270  -1.619 C23 A1H8N 26  
A1H8N C24 C24 C 0 1 N N N N N N 0.493   45.865 84.654 20.554  4.262  -0.700 C24 A1H8N 27  
A1H8N C25 C25 C 0 1 Y N N N N N 0.922   44.580 83.988 20.900  2.846  -0.317 C25 A1H8N 28  
A1H8N C26 C26 C 0 1 Y N N N N N 1.772   43.652 84.619 22.157  2.591  0.208  C26 A1H8N 29  
A1H8N C27 C27 C 0 1 Y N N N N N 2.129   42.480 83.984 22.513  1.309  0.577  C27 A1H8N 30  
A1H8N C28 C28 C 0 1 Y N N N N N 1.642   42.210 82.716 21.610  0.274  0.423  C28 A1H8N 31  
A1H8N C29 C29 C 0 1 Y N N N N N 0.800   43.109 82.084 20.357  0.526  -0.100 C29 A1H8N 32  
A1H8N C30 C30 C 0 1 Y N N N N N 0.420   44.304 82.715 19.999  1.813  -0.473 C30 A1H8N 33  
A1H8N C31 C31 C 0 1 N N N N N N -0.506  45.249 81.974 18.625  2.037  -1.048 C31 A1H8N 34  
A1H8N C32 C32 C 0 1 Y N N N N N -0.133  53.306 86.109 11.419  1.242  0.753  C32 A1H8N 35  
A1H8N C33 C33 C 0 1 Y N N N N N -1.109  54.284 85.981 10.393  0.641  1.454  C33 A1H8N 36  
A1H8N C34 C34 C 0 1 Y N N N N N -4.835  54.169 83.905 6.866   -0.643 0.795  C34 A1H8N 37  
A1H8N C35 C35 C 0 1 Y N N N N N -5.746  54.756 83.054 5.901   -1.310 1.522  C35 A1H8N 38  
A1H8N C36 C36 C 0 1 N N N N N N -8.312  57.967 83.185 -0.023  -4.838 2.359  C36 A1H8N 39  
A1H8N C37 C37 C 0 1 N N N N N N -7.840  58.722 84.286 -1.107  -5.405 1.725  C37 A1H8N 40  
A1H8N C38 C38 C 0 1 N N N N N N -9.221  57.392 85.796 -1.770  -6.385 3.764  C38 A1H8N 41  
A1H8N C39 C39 C 0 1 N N N N N N -9.250  56.919 83.413 0.165   -5.067 3.732  C39 A1H8N 42  
A1H8N C40 C40 C 0 1 N N N N N N -6.236  60.422 85.157 -2.597  -5.532 -0.231 C40 A1H8N 43  
A1H8N C41 C41 C 0 1 N N R N N N -6.766  61.770 85.633 -3.534  -4.325 -0.153 C41 A1H8N 44  
A1H8N C42 C42 C 0 1 N N S N N N -6.403  62.127 87.079 -4.919  -4.720 -0.670 C42 A1H8N 45  
A1H8N C43 C43 C 0 1 N N S N N N -7.006  63.443 87.573 -5.820  -3.485 -0.710 C43 A1H8N 46  
A1H8N C44 C44 C 0 1 N N N N N N -6.446  63.874 88.916 -7.163  -3.853 -1.343 C44 A1H8N 47  
A1H8N C45 C45 C 0 1 N N N N N N -6.454  70.278 89.758 -13.177 1.375  -1.547 C45 A1H8N 48  
A1H8N C46 C46 C 0 1 N N S N N N -6.399  71.466 88.822 -12.911 2.878  -1.643 C46 A1H8N 49  
A1H8N C47 C47 C 0 1 N N S N N N -5.545  73.278 88.141 -12.544 4.782  -0.413 C47 A1H8N 50  
A1H8N C48 C48 C 0 1 Y N N N N N -3.398  74.428 87.690 -12.564 4.597  2.103  C48 A1H8N 51  
A1H8N C49 C49 C 0 1 Y N N N N N -3.610  76.319 88.615 -12.121 6.635  2.700  C49 A1H8N 52  
A1H8N C50 C50 C 0 1 Y N N N N N -3.470  77.608 89.137 -11.853 7.860  3.334  C50 A1H8N 53  
A1H8N C51 C51 C 0 1 Y N N N N N -5.610  77.352 89.990 -11.657 8.851  1.259  C51 A1H8N 54  
A1H8N C52 C52 C 0 1 Y N N N N N -4.794  75.649 88.863 -12.139 6.605  1.296  C52 A1H8N 55  
A1H8N C53 C53 C 0 1 N N S N N N -7.031  73.509 87.892 -13.996 4.936  -0.919 C53 A1H8N 56  
A1H8N C54 C54 C 0 1 N N R N N N -7.644  72.341 88.667 -14.242 3.655  -1.747 C54 A1H8N 57  
A1H8N N10 N4  N 0 1 Y N N N N N -2.736  75.545 87.871 -12.388 5.378  3.130  N10 A1H8N 58  
A1H8N N11 N5  N 0 1 N N N N N N -2.369  78.333 88.968 -11.822 7.951  4.715  N11 A1H8N 59  
A1H8N N12 N6  N 0 1 Y N N N N N -4.515  78.111 89.838 -11.629 8.929  2.578  N12 A1H8N 60  
A1H8N N13 N7  N 0 1 Y N N N N N -5.853  76.124 89.543 -11.903 7.726  0.623  N13 A1H8N 61  
A1H8N N4  N8  N 0 1 N N N N N N -0.989  46.421 82.743 18.273  3.460  -0.996 N4  A1H8N 62  
A1H8N N5  N9  N 0 1 Y N N N N N -2.386  54.055 85.616 9.156   0.658  0.996  N5  A1H8N 63  
A1H8N N6  N10 N 0 1 N N N N N N -8.299  58.428 85.534 -1.977  -6.183 2.450  N6  A1H8N 64  
A1H8N N7  N11 N 0 1 N N N N N N -9.649  56.687 84.710 -0.718  -5.838 4.399  N7  A1H8N 65  
A1H8N N8  N12 N 0 1 N N N N N N -6.975  59.809 84.048 -1.311  -5.192 0.382  N8  A1H8N 66  
A1H8N N9  N13 N 0 1 Y N N N N N -4.645  74.423 88.260 -12.421 5.307  0.949  N9  A1H8N 67  
A1H8N O1  O1  O 0 1 N N N N N N -8.267  57.354 79.795 1.747   -3.154 3.471  O1  A1H8N 68  
A1H8N O10 O2  O 0 1 N N N N N N -5.137  65.551 91.034 -10.287 -3.892 -1.238 O10 A1H8N 69  
A1H8N O11 O3  O 0 1 N N N N N N -7.505  66.433 91.335 -9.512  -2.948 -3.446 O11 A1H8N 70  
A1H8N O12 O4  O 0 1 N N N N N N -5.924  67.143 89.363 -10.292 -1.381 -1.485 O12 A1H8N 71  
A1H8N O13 O5  O 0 1 N N N N N N -5.873  68.632 87.304 -12.597 -1.545 -2.500 O13 A1H8N 72  
A1H8N O14 O6  O 0 1 N N N N N N -7.919  67.173 87.988 -12.450 -1.416 0.016  O14 A1H8N 73  
A1H8N O15 O7  O 0 1 N N N N N N -7.342  69.230 89.242 -11.933 0.673  -1.495 O15 A1H8N 74  
A1H8N O16 O8  O 0 1 N N N N N N -5.448  72.444 89.291 -12.297 3.359  -0.427 O16 A1H8N 75  
A1H8N O17 O9  O 0 1 N N N N N N -7.201  73.332 86.504 -14.118 6.096  -1.744 O17 A1H8N 76  
A1H8N O18 O10 O 0 1 N N N N N N -8.757  71.833 87.945 -14.524 3.985  -3.109 O18 A1H8N 77  
A1H8N O2  O11 O 0 1 N N N N N N 1.333   50.721 86.658 11.943  3.072  -2.303 O2  A1H8N 78  
A1H8N O3  O12 O 0 1 N N N N N N -2.438  48.686 83.143 15.774  3.641  0.456  O3  A1H8N 79  
A1H8N O4  O13 O 0 1 N N N N N N -9.627  57.125 86.913 -2.549  -7.077 4.391  O4  A1H8N 80  
A1H8N O5  O14 O 0 1 N N N N N N -9.719  56.256 82.537 1.117   -4.574 4.315  O5  A1H8N 81  
A1H8N O6  O15 O 0 1 N N N N N N -8.181  61.739 85.448 -3.011  -3.264 -0.955 O6  A1H8N 82  
A1H8N O7  O16 O 0 1 N N N N N N -6.882  61.079 87.916 -4.799  -5.265 -1.986 O7  A1H8N 83  
A1H8N O8  O17 O 0 1 N N N N N N -8.434  63.403 87.665 -5.193  -2.462 -1.487 O8  A1H8N 84  
A1H8N O9  O18 O 0 1 N N N N N N -7.169  65.008 89.461 -8.046  -2.731 -1.275 O9  A1H8N 85  
A1H8N P1  P1  P 0 1 N N N N N N -6.405  66.027 90.422 -9.550  -2.763 -1.848 P1  A1H8N 86  
A1H8N P2  P2  P 0 1 N N N N N N -6.760  68.038 88.341 -11.835 -0.930 -1.390 P2  A1H8N 87  
A1H8N H1  H1  H 0 1 N N N N N N -5.841  50.939 83.584 5.008   1.976  -0.273 H1  A1H8N 88  
A1H8N H2  H2  H 0 1 N N N N N N -7.636  59.556 79.498 2.698   -3.073 -0.056 H2  A1H8N 89  
A1H8N H3  H3  H 0 1 N N N N N N -8.640  54.786 81.857 2.848   -0.823 2.791  H3  A1H8N 90  
A1H8N H4  H4  H 0 1 N N N N N N -7.698  54.161 80.461 4.036   -2.082 3.205  H4  A1H8N 91  
A1H8N H5  H5  H 0 1 N N N N N N -7.792  62.535 78.567 3.624   -3.744 -2.953 H5  A1H8N 92  
A1H8N H6  H6  H 0 1 N N N N N N -6.014  62.748 78.710 2.470   -2.610 -3.694 H6  A1H8N 93  
A1H8N H7  H7  H 0 1 N N N N N N -6.685  61.225 78.035 3.339   -2.152 -2.210 H7  A1H8N 94  
A1H8N H8  H8  H 0 1 N N N N N N -6.162  55.945 80.510 2.363   -1.984 0.654  H8  A1H8N 95  
A1H8N H9  H9  H 0 1 N N N N N N -6.458  56.275 82.251 3.552   -3.243 1.068  H9  A1H8N 96  
A1H8N H10 H10 H 0 1 N N N N N N -7.414  52.001 82.009 3.295   0.775  1.022  H10 A1H8N 97  
A1H8N H11 H11 H 0 1 N N N N N N -4.099  51.306 85.292 7.279   1.682  -1.410 H11 A1H8N 98  
A1H8N H12 H12 H 0 1 N N N N N N -6.120  62.262 83.346 -1.199  -5.142 -2.269 H12 A1H8N 99  
A1H8N H13 H13 H 0 1 N N N N N N 0.273   48.823 85.339 13.686  2.091  0.050  H13 A1H8N 100 
A1H8N H14 H14 H 0 1 N N N N N N -6.748  64.302 81.073 1.059   -5.100 -4.406 H14 A1H8N 101 
A1H8N H15 H15 H 0 1 N N N N N N -5.154  63.832 81.753 -0.447  -4.152 -4.354 H15 A1H8N 102 
A1H8N H16 H16 H 0 1 N N N N N N -5.473  63.639 79.996 1.124   -3.322 -4.456 H16 A1H8N 103 
A1H8N H17 H17 H 0 1 N N N N N N -2.129  50.729 85.300 9.556   2.341  -1.855 H17 A1H8N 104 
A1H8N H18 H18 H 0 1 N N N N N N 0.574   50.187 83.069 14.607  2.706  -2.548 H18 A1H8N 105 
A1H8N H19 H19 H 0 1 N N N N N N -0.985  50.829 83.688 14.302  4.233  -1.685 H19 A1H8N 106 
A1H8N H20 H20 H 0 1 N N N N N N -1.193  49.496 81.769 16.102  1.968  -0.712 H20 A1H8N 107 
A1H8N H21 H21 H 0 1 N N N N N N -0.152  47.689 81.304 16.989  3.297  -2.651 H21 A1H8N 108 
A1H8N H22 H22 H 0 1 N N N N N N 0.632   47.733 82.919 16.788  4.778  -1.684 H22 A1H8N 109 
A1H8N H23 H23 H 0 1 N N N N N N -1.255  47.094 84.715 18.980  5.293  -1.752 H23 A1H8N 110 
A1H8N H24 H24 H 0 1 N N N N N N -1.570  45.345 84.450 19.600  3.846  -2.587 H24 A1H8N 111 
A1H8N H25 H25 H 0 1 N N N N N N 0.507   45.741 85.747 21.400  4.713  -1.219 H25 A1H8N 112 
A1H8N H26 H26 H 0 1 N N N N N N 1.175   46.679 84.368 20.333  4.835  0.200  H26 A1H8N 113 
A1H8N H27 H27 H 0 1 N N N N N N 2.148   43.859 85.610 22.863  3.400  0.329  H27 A1H8N 114 
A1H8N H28 H28 H 0 1 N N N N N N 2.786   41.776 84.474 23.494  1.115  0.984  H28 A1H8N 115 
A1H8N H29 H29 H 0 1 N N N N N N 1.921   41.293 82.218 21.883  -0.730 0.711  H29 A1H8N 116 
A1H8N H30 H30 H 0 1 N N N N N N 0.431   42.888 81.093 19.652  -0.283 -0.220 H30 A1H8N 117 
A1H8N H31 H31 H 0 1 N N N N N N 0.032   45.624 81.091 18.609  1.700  -2.084 H31 A1H8N 118 
A1H8N H32 H32 H 0 1 N N N N N N -1.386  44.673 81.650 17.897  1.465  -0.474 H32 A1H8N 119 
A1H8N H33 H33 H 0 1 N N N N N N 0.875   53.559 86.401 12.427  1.225  1.138  H33 A1H8N 120 
A1H8N H34 H34 H 0 1 N N N N N N -0.824  55.305 86.189 10.606  0.153  2.394  H34 A1H8N 121 
A1H8N H35 H35 H 0 1 N N N N N N -4.103  54.774 84.419 7.867   -1.043 0.730  H35 A1H8N 122 
A1H8N H36 H36 H 0 1 N N N N N N -5.727  55.827 82.912 6.147   -2.234 2.024  H36 A1H8N 123 
A1H8N H38 H38 H 0 1 N N N N N N -6.265  59.727 86.009 -3.042  -6.372 0.302  H38 A1H8N 124 
A1H8N H39 H39 H 0 1 N N N N N N -5.194  60.563 84.833 -2.442  -5.805 -1.275 H39 A1H8N 125 
A1H8N H40 H40 H 0 1 N N N N N N -6.338  62.546 84.982 -3.614  -3.993 0.882  H40 A1H8N 126 
A1H8N H41 H41 H 0 1 N N N N N N -5.308  62.196 87.155 -5.355  -5.467 -0.007 H41 A1H8N 127 
A1H8N H42 H42 H 0 1 N N N N N N -6.730  64.218 86.843 -5.984  -3.122 0.305  H42 A1H8N 128 
A1H8N H43 H43 H 0 1 N N N N N N -6.521  63.032 89.620 -7.010  -4.132 -2.385 H43 A1H8N 129 
A1H8N H44 H44 H 0 1 N N N N N N -5.390  64.153 88.789 -7.601  -4.693 -0.803 H44 A1H8N 130 
A1H8N H45 H45 H 0 1 N N N N N N -5.441  69.865 89.872 -13.751 1.164  -0.645 H45 A1H8N 131 
A1H8N H46 H46 H 0 1 N N N N N N -6.826  70.612 90.738 -13.741 1.049  -2.421 H46 A1H8N 132 
A1H8N H47 H47 H 0 1 N N N N N N -6.099  71.112 87.825 -12.275 3.096  -2.501 H47 A1H8N 133 
A1H8N H48 H48 H 0 1 N N N N N N -5.187  72.687 87.285 -11.851 5.294  -1.081 H48 A1H8N 134 
A1H8N H49 H49 H 0 1 N N N N N N -2.998  73.588 87.142 -12.787 3.542  2.158  H49 A1H8N 135 
A1H8N H50 H50 H 0 1 N N N N N N -6.410  77.804 90.558 -11.469 9.745  0.682  H50 A1H8N 136 
A1H8N H51 H51 H 0 1 N N N N N N -7.372  74.484 88.269 -14.689 4.988  -0.080 H51 A1H8N 137 
A1H8N H52 H52 H 0 1 N N N N N N -7.958  72.696 89.660 -15.058 3.073  -1.317 H52 A1H8N 138 
A1H8N H53 H53 H 0 1 N N N N N N -2.480  79.218 89.420 -11.986 7.163  5.257  H53 A1H8N 139 
A1H8N H54 H54 H 0 1 N N N N N N -1.588  77.851 89.366 -11.635 8.802  5.141  H54 A1H8N 140 
A1H8N H56 H56 H 0 1 N N N N N N -10.302 55.946 84.868 -0.593  -6.000 5.347  H56 A1H8N 141 
A1H8N H57 H57 H 0 1 N N N N N N -7.225  66.324 92.236 -9.043  -2.243 -3.913 H57 A1H8N 142 
A1H8N H58 H58 H 0 1 N N N N N N -7.973  67.085 87.044 -11.998 -1.051 0.790  H58 A1H8N 143 
A1H8N H59 H59 H 0 1 N N N N N N -8.114  73.463 86.277 -15.009 6.241  -2.089 H59 A1H8N 144 
A1H8N H60 H60 H 0 1 N N N N N N -9.141  71.107 88.423 -15.318 4.524  -3.226 H60 A1H8N 145 
A1H8N H61 H61 H 0 1 N N N N N N -2.883  49.501 83.345 15.568  4.585  0.426  H61 A1H8N 146 
A1H8N H62 H62 H 0 1 N N N N N N -8.556  62.564 85.733 -2.970  -3.468 -1.900 H62 A1H8N 147 
A1H8N H63 H63 H 0 1 N N N N N N -6.670  61.274 88.821 -4.417  -4.654 -2.631 H63 A1H8N 148 
A1H8N H64 H64 H 0 1 N N N N N N -8.755  64.241 87.975 -5.016  -2.716 -2.403 H64 A1H8N 149 
A1H8N H37 H37 H 0 1 N N N N N N -7.966  58.973 86.303 -2.744  -6.587 2.013  H37 A1H8N 150 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1H8N C8  C7  SING N N 1   
A1H8N O1  C9  DOUB N N 2   
A1H8N C7  C6  DOUB Y N 3   
A1H8N C7  C2  SING Y N 4   
A1H8N C6  C5  SING Y N 5   
A1H8N C9  C10 SING N N 6   
A1H8N C9  N1  SING N N 7   
A1H8N C1  C2  SING N N 8   
A1H8N C2  C3  DOUB Y N 9   
A1H8N C10 C11 SING N N 10  
A1H8N C11 C12 SING N N 11  
A1H8N C5  N1  SING N N 12  
A1H8N C5  C4  DOUB Y N 13  
A1H8N N1  C36 SING N N 14  
A1H8N C31 C30 SING N N 15  
A1H8N C31 N4  SING N N 16  
A1H8N C29 C30 DOUB Y N 17  
A1H8N C29 C28 SING Y N 18  
A1H8N C12 C13 DOUB Y N 19  
A1H8N C12 C35 SING Y N 20  
A1H8N C22 C21 SING N N 21  
A1H8N C22 N4  SING N N 22  
A1H8N C3  C4  SING Y N 23  
A1H8N O5  C39 DOUB N N 24  
A1H8N C13 C14 SING Y N 25  
A1H8N C30 C25 SING Y N 26  
A1H8N C28 C27 DOUB Y N 27  
A1H8N C21 O3  SING N N 28  
A1H8N C21 C20 SING N N 29  
A1H8N C4  N8  SING N N 30  
A1H8N N4  C23 SING N N 31  
A1H8N C35 C34 DOUB Y N 32  
A1H8N C36 C39 SING N N 33  
A1H8N C36 C37 DOUB N N 34  
A1H8N C39 N7  SING N N 35  
A1H8N C14 C15 DOUB Y N 36  
A1H8N C20 N3  SING N N 37  
A1H8N C34 C15 SING Y N 38  
A1H8N C27 C26 SING Y N 39  
A1H8N C25 C26 DOUB Y N 40  
A1H8N C25 C24 SING N N 41  
A1H8N N8  C37 SING N N 42  
A1H8N N8  C40 SING N N 43  
A1H8N C15 N2  SING N N 44  
A1H8N C23 C24 SING N N 45  
A1H8N C37 N6  SING N N 46  
A1H8N N7  C38 SING N N 47  
A1H8N N2  C16 SING N N 48  
A1H8N N3  C19 SING N N 49  
A1H8N C40 C41 SING N N 50  
A1H8N C16 C17 DOUB Y N 51  
A1H8N C16 N5  SING Y N 52  
A1H8N O6  C41 SING N N 53  
A1H8N C17 C18 SING Y N 54  
A1H8N N6  C38 SING N N 55  
A1H8N N5  C33 DOUB Y N 56  
A1H8N C41 C42 SING N N 57  
A1H8N C38 O4  DOUB N N 58  
A1H8N C18 C19 SING N N 59  
A1H8N C18 C32 DOUB Y N 60  
A1H8N C19 O2  DOUB N N 61  
A1H8N C33 C32 SING Y N 62  
A1H8N O17 C53 SING N N 63  
A1H8N C42 C43 SING N N 64  
A1H8N C42 O7  SING N N 65  
A1H8N O13 P2  DOUB N N 66  
A1H8N C43 O8  SING N N 67  
A1H8N C43 C44 SING N N 68  
A1H8N C48 N10 DOUB Y N 69  
A1H8N C48 N9  SING Y N 70  
A1H8N N10 C49 SING Y N 71  
A1H8N C53 C47 SING N N 72  
A1H8N C53 C54 SING N N 73  
A1H8N O18 C54 SING N N 74  
A1H8N O14 P2  SING N N 75  
A1H8N C47 N9  SING N N 76  
A1H8N C47 O16 SING N N 77  
A1H8N N9  C52 SING Y N 78  
A1H8N P2  O15 SING N N 79  
A1H8N P2  O12 SING N N 80  
A1H8N C49 C52 DOUB Y N 81  
A1H8N C49 C50 SING Y N 82  
A1H8N C54 C46 SING N N 83  
A1H8N C46 O16 SING N N 84  
A1H8N C46 C45 SING N N 85  
A1H8N C52 N13 SING Y N 86  
A1H8N C44 O9  SING N N 87  
A1H8N N11 C50 SING N N 88  
A1H8N C50 N12 DOUB Y N 89  
A1H8N O15 C45 SING N N 90  
A1H8N O12 P1  SING N N 91  
A1H8N O9  P1  SING N N 92  
A1H8N N13 C51 DOUB Y N 93  
A1H8N N12 C51 SING Y N 94  
A1H8N P1  O10 DOUB N N 95  
A1H8N P1  O11 SING N N 96  
A1H8N C14 H1  SING N N 97  
A1H8N C6  H2  SING N N 98  
A1H8N C11 H3  SING N N 99  
A1H8N C11 H4  SING N N 100 
A1H8N C8  H5  SING N N 101 
A1H8N C8  H6  SING N N 102 
A1H8N C8  H7  SING N N 103 
A1H8N C10 H8  SING N N 104 
A1H8N C10 H9  SING N N 105 
A1H8N C13 H10 SING N N 106 
A1H8N N2  H11 SING N N 107 
A1H8N C3  H12 SING N N 108 
A1H8N N3  H13 SING N N 109 
A1H8N C1  H14 SING N N 110 
A1H8N C1  H15 SING N N 111 
A1H8N C1  H16 SING N N 112 
A1H8N C17 H17 SING N N 113 
A1H8N C20 H18 SING N N 114 
A1H8N C20 H19 SING N N 115 
A1H8N C21 H20 SING N N 116 
A1H8N C22 H21 SING N N 117 
A1H8N C22 H22 SING N N 118 
A1H8N C23 H23 SING N N 119 
A1H8N C23 H24 SING N N 120 
A1H8N C24 H25 SING N N 121 
A1H8N C24 H26 SING N N 122 
A1H8N C26 H27 SING N N 123 
A1H8N C27 H28 SING N N 124 
A1H8N C28 H29 SING N N 125 
A1H8N C29 H30 SING N N 126 
A1H8N C31 H31 SING N N 127 
A1H8N C31 H32 SING N N 128 
A1H8N C32 H33 SING N N 129 
A1H8N C33 H34 SING N N 130 
A1H8N C34 H35 SING N N 131 
A1H8N C35 H36 SING N N 132 
A1H8N C40 H38 SING N N 133 
A1H8N C40 H39 SING N N 134 
A1H8N C41 H40 SING N N 135 
A1H8N C42 H41 SING N N 136 
A1H8N C43 H42 SING N N 137 
A1H8N C44 H43 SING N N 138 
A1H8N C44 H44 SING N N 139 
A1H8N C45 H45 SING N N 140 
A1H8N C45 H46 SING N N 141 
A1H8N C46 H47 SING N N 142 
A1H8N C47 H48 SING N N 143 
A1H8N C48 H49 SING N N 144 
A1H8N C51 H50 SING N N 145 
A1H8N C53 H51 SING N N 146 
A1H8N C54 H52 SING N N 147 
A1H8N N11 H53 SING N N 148 
A1H8N N11 H54 SING N N 149 
A1H8N N7  H56 SING N N 150 
A1H8N O11 H57 SING N N 151 
A1H8N O14 H58 SING N N 152 
A1H8N O17 H59 SING N N 153 
A1H8N O18 H60 SING N N 154 
A1H8N O3  H61 SING N N 155 
A1H8N O6  H62 SING N N 156 
A1H8N O7  H63 SING N N 157 
A1H8N O8  H64 SING N N 158 
A1H8N N6  H37 SING N N 159 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1H8N InChI            InChI                1.06  "InChI=1S/C54H63N13O18P2/c1-28-17-36-37(18-29(28)2)67(42(71)12-9-30-7-10-34(11-8-30)61-41-19-32(13-15-56-41)51(75)57-20-35(68)22-64-16-14-31-5-3-4-6-33(31)21-64)44-50(62-54(77)63-52(44)76)65(36)23-38(69)45(72)39(70)24-82-86(78,79)85-87(80,81)83-25-40-46(73)47(74)53(84-40)66-27-60-43-48(55)58-26-59-49(43)66/h3-8,10-11,13,15,17-19,26-27,35,38-40,45-47,53,68-70,72-74H,9,12,14,16,20-25H2,1-2H3,(H,56,61)(H,57,75)(H,78,79)(H,80,81)(H2,55,58,59)(H2,62,63,76,77)/t35-,38+,39-,40-,45-,46-,47-,53-/m0/s1" 
A1H8N InChIKey         InChI                1.06  XWHWYVHMOOWMKZ-MBYMQWEBSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
A1H8N SMILES_CANONICAL CACTVS               3.385 "Cc1cc2N(C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(Nc8cc(ccn8)C(=O)NC[C@H](O)CN9CCc%10ccccc%10C9)cc7)c2cc1C)C(=O)NC(=O)N6"                                                                                                                                                                                                                                                                                                          
A1H8N SMILES           CACTVS               3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(Nc8cc(ccn8)C(=O)NC[CH](O)CN9CCc%10ccccc%10C9)cc7)c2cc1C)C(=O)NC(=O)N6"                                                                                                                                                                                                                                                                                                                       
A1H8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N(C3=C(N2C[C@H]([C@@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4[C@@H]([C@@H]([C@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)Nc8cc(ccn8)C(=O)NC[C@@H](CN9CCc1ccccc1C9)O"                                                                                                                                                                                                                                                                                                                     
A1H8N SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)Nc8cc(ccn8)C(=O)NCC(CN9CCc1ccccc1C9)O"                                                                                                                                                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H8N 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R})-5-[5-[3-[4-[[4-[[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]carbamoyl]pyridin-2-yl]amino]phenyl]propanoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8N "Create component" 2024-04-18 PDBE 
A1H8N "Initial release"  2025-04-23 RCSB 
# 
